1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid

C29H47NO5S — CID 172517497

About 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid

1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid (PubChem CID 172517497) has the molecular formula C29H47NO5S and a molecular weight of 521.76 g/mol. Its IUPAC name is 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid.

Molecular Properties

• Compound Name: 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid
• PubChem CID: 172517497
• Molecular Formula: C29H47NO5S
• Molecular Weight: 521.76 g/mol
• Exact Mass: 521.32
• IUPAC Name: 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid
• SMILES: C[C@H](CCC(=O)N1CCC(S(=O)(=O)O)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H47NO5S/c1-19(4-9-27(32)30-16-12-22(13-17-30)36(33,34)35)24-7-8-25-23-6-5-20-18-21(31)10-14-28(20,2)26(23)11-15-29(24,25)3/h19-20,22-26H,4-18H2,1-3H3,(H,33,34,35)/t19-,20-,23+,24-,25+,26+,28+,29-/m1/s1
• InChIKey: XRNPABZPIIYNBC-ATMZHIIDSA-N
• XLogP: 5.51
• TPSA: 91.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.76
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid?

The IUPAC name of 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid (CID 172517497) is 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid.

What is the SMILES notation for 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid?

The canonical SMILES for 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid is C[C@H](CCC(=O)N1CCC(S(=O)(=O)O)CC1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid?

The InChIKey is XRNPABZPIIYNBC-ATMZHIIDSA-N. The full InChI is InChI=1S/C29H47NO5S/c1-19(4-9-27(32)30-16-12-22(13-17-30)36(33,34)35)24-7-8-25-23-6-5-20-18-21(31)10-14-28(20,2)26(23)11-15-29(24,25)3/h19-20,22-26H,4-18H2,1-3H3,(H,33,34,35)/t19-,20-,23+,24-,25+,26+,28+,29-/m1/s1.

What are the key properties of 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid?

1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid has a molecular weight of 521.76 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]piperidine-4-sulfonic acid is sourced from PubChem (CID 172517497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).